Density Functional Theory Studies of Supported Single Site Catalysts for Alkane Dehydrogenation

Das, Ujjal

Wednesday, June 17, 2015

Ballroom B (Lawrence Convention Center)

Ujjal Das¹, Guanghui Zhang¹, Andrew Getsoian¹, Bo Hu², Hacksung Kim¹, Adam Hock², Peter C. Stair^1,3, Jeffrey T. Miller¹ and Larry Curtiss¹, (1)Argonne National Laboratory, USA, (2)Illinois Institute of Technology, USA, (3)Northwestern University, USA.

The structure-activity relationship of silica supported single site metal catalysts for alkane dehydrogenation has been studied using density functional theory calculations. A descroptor based screening approach has been used to design more efficient catalysts containing earth-abundant elements.

Extended Abstracts:

NAM24_abstract_Das.pdf (152.2KB) - Extended Abstract

P-W-B-187 Density Functional Theory Studies of Supported Single Site Catalysts for Alkane Dehydrogenation